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Compounds
ALA140718

2-((S)-12b-Methyl-6,8,11-trioxo-2,3,6,8,11,12b-hexahydro-1H-5-oxa-benzo[k]acephenanthrylen-9-ylamino)-ethanesulfonic acid

ID: ALA140718

Chembl Id: CHEMBL140718

PubChem CID: 10717990

Max Phase: Preclinical

Molecular Formula: C22H19NO7S

Molecular Weight: 441.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(NCCS(=O)(=O)O)C3=O

Standard InChI: InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-13-12(8-15(14)22)17(24)9-16(19(13)25)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1

Standard InChI Key: VNBMBKJPEWZCPD-QFIPXVFZSA-N

Alternative Forms

Parent:

ALA140718
2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid

Associated Targets(Human)

HCT-116 (91556 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TOP2A Tclin DNA topoisomerase II (1334 Activities)

Discover Target: TOP2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

XRS6 (17 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 441.46	Molecular Weight (Monoisotopic): 441.0882	AlogP: 2.21	#Rotatable Bonds: 4
Polar Surface Area: 130.75	Molecular Species: ACID	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: -1.51	CX Basic pKa: ┄	CX LogP: 0.02	CX LogD: -0.87
Aromatic Rings: 2	Heavy Atoms: 31	QED Weighted: 0.69	Np Likeness Score: 1.87

References

1. Concepción GP, Foderaro TA, Eldredge GS, Lobkovsky E, Clardy J, Barrows LR, Ireland CM.. (1995) Topoisomerase II-mediated DNA cleavage by adocia- and xestoquinones from the Philippine sponge Xestospongia sp., 38 (22): [PMID:7473578] [10.1021/jm00022a016]

Source

Source(1):

Scientific Literature